CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101662_m2_s0 (1777)

Formula C₂₀H₂₈ClO₅

MW 383.89

InChIKey RMWBEXIGBOJQMW-IQUBSMLVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.7366

PSA 86.99

MR 102.734

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.45142

PM7_Total_Energy_ev -4581.42097

PM7_Electronic_Energy_ev -37959.01362

PM7_Dipole_Debye 20.67832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.191

PM7_LUMO_Energy_ev 1.744

PM7_COSMO_Area_square_ang 395.59

PM7_COSMO_Volue_cubic_ang 473.26

PM7_Electron_Affinity_ev -1.744

PM7_Ionization_Energy_ev 5.191

PM7_Energy_Gap_ev 6.935

PM7_Global_Hardness_ev 3.4675

PM7_Global_Softness_ev 0.2883922134102379

PM7_Chemical_Potential_ev -1.7235

PM7_Electronigativity_ev 1.7235

PM7_Back_Donation_Energy_ev -0.866875

PM7_Electrophilicity_ev 0.4283276496034607

OPENEYE_Name (3~{R},5~{S})-6-[4-chloro-2-(cyclohexylmethyl)-6-methyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1c(c(c(cc1Cl)CC2CCCCC2)OCC(CC(CC(=O)[O-])O)O)C

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1CC1CCCCC1)Cl

InChI 1/C20H29ClO5/c1-13-7-16(21)9-15(8-14-5-3-2-4-6-14)20(13)26-12-18(23)10-17(22)11-19(24)25/h7,9,14,17-18,22-23H,2-6,8,10-12H2,1H3,(H,24,25)/p-1/fC20H28ClO5/q-1

InChI_3D 1S/C20H29ClO5/c1-13-7-16(21)9-15(8-14-5-3-2-4-6-14)20(13)26-12-18(23)10-17(22)11-19(24)25/h7,9,14,17-18,22-23H,2-6,8,10-12H2,1H3,(H,24,25)/t17-,18+/m1/s1

AuxInfo 1/1/N:14,8,9,10,11,12,1,15,2,17,16,18,3,13,4,6,19,20,7,5,26,23,24,21,22,25/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCO-OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;s8;s8;s9;s10;s11s12;s3;s4s13;s7;;;s16s17;s17s18;s7;d7;s19;s20;s5s18;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-5.1962,-4.75,0;5.2268,-.5308,0;4.5858,.2368,0;4.8879,-1.4717,0;3.5959,.0617,0;3.8981,-1.6468,0;3.2471,-.881,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.3301,-4.25,0;-2.5981,-3.25,0;-.866,-2.25,0;-3.4641,-3.75,0;-1.7321,-2.75,0;-6.0622,-4.25,0;-5.1962,-5.75,0;-2.9641,-4.616,0;-1.2321,-3.616,0;0,-1.75,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6601,-.7802,0;5.5483,-.148,0;5.0191,.4862,0;4.415,.7067,0;4.8887,-1.9717,0;5.3805,-1.5573,0;3.5967,.5617,0;3.1038,.1502,0;3.4662,-1.8987,0;4.0703,-2.1162,0;2.9266,-1.2648,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.4822,-.4364,0;1.9834,.4289,0;-4.0801,-4.683,0;-4.5801,-3.817,0;-2.3481,-3.683,0;-2.8481,-2.817,0;-.616,-2.683,0;-1.116,-1.817,0;-3.7141,-3.317,0;-1.9821,-2.317,0;-3.2141,-5.049,0;-1.4821,-4.049,0;

Duplicates CHEMBL101662_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101662_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101662_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101662_m2_s0.sdf

Formula	C₂₀H₂₈ClO₅
MW	383.89
InChIKey	RMWBEXIGBOJQMW-IQUBSMLVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.7366
PSA	86.99
MR	102.734
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.45142
PM7_Total_Energy_ev	-4581.42097
PM7_Electronic_Energy_ev	-37959.01362
PM7_Dipole_Debye	20.67832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.191
PM7_LUMO_Energy_ev	1.744
PM7_COSMO_Area_square_ang	395.59
PM7_COSMO_Volue_cubic_ang	473.26
PM7_Electron_Affinity_ev	-1.744
PM7_Ionization_Energy_ev	5.191
PM7_Energy_Gap_ev	6.935
PM7_Global_Hardness_ev	3.4675
PM7_Global_Softness_ev	0.2883922134102379
PM7_Chemical_Potential_ev	-1.7235
PM7_Electronigativity_ev	1.7235
PM7_Back_Donation_Energy_ev	-0.866875
PM7_Electrophilicity_ev	0.4283276496034607
OPENEYE_Name	(3~{R},5~{S})-6-[4-chloro-2-(cyclohexylmethyl)-6-methyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1c(c(c(cc1Cl)CC2CCCCC2)OCC(CC(CC(=O)[O-])O)O)C
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(C)cc(cc1CC1CCCCC1)Cl
InChI	1/C20H29ClO5/c1-13-7-16(21)9-15(8-14-5-3-2-4-6-14)20(13)26-12-18(23)10-17(22)11-19(24)25/h7,9,14,17-18,22-23H,2-6,8,10-12H2,1H3,(H,24,25)/p-1/fC20H28ClO5/q-1
InChI_3D	1S/C20H29ClO5/c1-13-7-16(21)9-15(8-14-5-3-2-4-6-14)20(13)26-12-18(23)10-17(22)11-19(24)25/h7,9,14,17-18,22-23H,2-6,8,10-12H2,1H3,(H,24,25)/t17-,18+/m1/s1
AuxInfo	1/1/N:14,8,9,10,11,12,1,15,2,17,16,18,3,13,4,6,19,20,7,5,26,23,24,21,22,25/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCO-OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;s8;s8;s9;s10;s11s12;s3;s4s13;s7;;;s16s17;s17s18;s7;d7;s19;s20;s5s18;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,2.0104,0;-5.1962,-4.75,0;5.2268,-.5308,0;4.5858,.2368,0;4.8879,-1.4717,0;3.5959,.0617,0;3.8981,-1.6468,0;3.2471,-.881,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.3301,-4.25,0;-2.5981,-3.25,0;-.866,-2.25,0;-3.4641,-3.75,0;-1.7321,-2.75,0;-6.0622,-4.25,0;-5.1962,-5.75,0;-2.9641,-4.616,0;-1.2321,-3.616,0;0,-1.75,0;0,3.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6601,-.7802,0;5.5483,-.148,0;5.0191,.4862,0;4.415,.7067,0;4.8887,-1.9717,0;5.3805,-1.5573,0;3.5967,.5617,0;3.1038,.1502,0;3.4662,-1.8987,0;4.0703,-2.1162,0;2.9266,-1.2648,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.4822,-.4364,0;1.9834,.4289,0;-4.0801,-4.683,0;-4.5801,-3.817,0;-2.3481,-3.683,0;-2.8481,-2.817,0;-.616,-2.683,0;-1.116,-1.817,0;-3.7141,-3.317,0;-1.9821,-2.317,0;-3.2141,-5.049,0;-1.4821,-4.049,0;
Duplicates	CHEMBL101662_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101662_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101662_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101662_m2_s0.sdf